[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone

C15H21N3O3S — CID 131686897

IUPAC[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone
SMILESCCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1
InChIInChI=1S/C15H21N3O3S/c1-3-13-5-4-11(8-16-13)15(19)18-7-6-12-9-17(10-14(12)18)22(2,20)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyRUKRLHNTZJJZNV-GXTWGEPZSA-N
MW323.42 g/mol
LogP0.75
Rot. Bonds3

About [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone (PubChem CID 131686897) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone
PubChem CID131686897
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone
SMILESCCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1
InChIInChI=1S/C15H21N3O3S/c1-3-13-5-4-11(8-16-13)15(19)18-7-6-12-9-17(10-14(12)18)22(2,20)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyRUKRLHNTZJJZNV-GXTWGEPZSA-N
XLogP0.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97402486
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 155870511
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131683967
(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 131680478
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 154778636
1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
CID 131685963
CID 155730317
CID 155730317
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
CID 110264450
[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291325
[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
CID 92623178
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The IUPAC name of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone (CID 131686897) is [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone is CCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1.
What is the InChIKey of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone?
The InChIKey is RUKRLHNTZJJZNV-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-13-5-4-11(8-16-13)15(19)18-7-6-12-9-17(10-14(12)18)22(2,20)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone?
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone has a molecular weight of 323.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(6-ethyl-3-pyridinyl)methanone is sourced from PubChem (CID 131686897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).